(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one

C14H15NO2 — CID 100988008

IUPAC(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
SMILESC[C@@]12C(=O)CCC[C@@H]1ON=C2c1ccccc1
InChIInChI=1S/C14H15NO2/c1-14-11(16)8-5-9-12(14)17-15-13(14)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3/t12-,14+/m0/s1
InChIKeyKTUOXMAPUDPVPN-GXTWGEPZSA-N
MW229.28 g/mol
LogP2.55
Rot. Bonds1

About (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one

(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one (PubChem CID 100988008) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
PubChem CID100988008
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
SMILESC[C@@]12C(=O)CCC[C@@H]1ON=C2c1ccccc1
InChIInChI=1S/C14H15NO2/c1-14-11(16)8-5-9-12(14)17-15-13(14)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3/t12-,14+/m0/s1
InChIKeyKTUOXMAPUDPVPN-GXTWGEPZSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,6-dimethyl-3a-nitro-3-phenyl-7,7a-dihydro-4H-1,2-benzoxazole
CID 15272839
(3aR,6R)-3-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-3a-methyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one
CID 133269124
(3aR,7aR)-3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 12708119
(4R)-4-methyl-4-[(1S)-3-oxocyclohexyl]-2-phenyl-1,3-oxazol-5-one
CID 132578233
(4,4-dimethyl-3-phenyl-5H-1,2-oxazol-5-yl)methanol
CID 15197117
cis-(2S,3S)-3-hydroxy-2-methyl-2-phenylcyclopentan-1-one
CID 131179314
(8bR,12aS)-8b-methyl-10,11,12,12a-tetrahydrophenanthro[9,10-b]pyrazin-9-one
CID 162398167
3-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 86097455
(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one
CID 139114870
4,4-dimethyl-3,5,5-triphenyl-1,2-oxazole
CID 125114444
trimethyl-[(1R)-3-phenylcyclohex-2-en-1-yl]silane
CID 99771377
(7bR,11aR)-7b-methyl-9,10,11,11a-tetrahydrophenanthro[10,9-b]thiophen-8-one
CID 162397993

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
The IUPAC name of (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one (CID 100988008) is (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one.
What is the SMILES notation for (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
The canonical SMILES for (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one is C[C@@]12C(=O)CCC[C@@H]1ON=C2c1ccccc1.
What is the InChIKey of (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
The InChIKey is KTUOXMAPUDPVPN-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14-11(16)8-5-9-12(14)17-15-13(14)10-6-3-2-4-7-10/h2-4,6-7,12H,5,8-9H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one?
(3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one has a molecular weight of 229.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-methyl-3-phenyl-5,6,7,7a-tetrahydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 100988008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).